#PBS -q ai
#PBS -l select=1:ncpus=8:ngpus=10:mem=32gb
#PBS -l walltime=72:00:00


#activate conda env

cd /home/matwings/wyx/MSA_trans

export PATH="/home/matwings/gejian/anaconda3/bin:$PATH"
source activate esm

export name=RASH_HUMAN


python -u predict_B.py \
    --model-location esm_msa1b_t12_100M_UR50S \
    --name $name\
    --read  /home/matwings/wyx/MSA_trans/data/fasta/$name.fasta\
    --dms-input /home/matwings/wyx/EVcouplings/experiment/$name.tsv \
    --mutation-col mutant \
    --dms-output predict_M/$name.csv \
    --scoring-strategy masked-marginals \
    --msa-path data/a3m_M/$name.a3m